#!/usr/bin/env python
# (C) 2017 OpenEye Scientific Software Inc. All rights reserved.
#
# TERMS FOR USE OF SAMPLE CODE The software below ("Sample Code") is
# provided to current licensees or subscribers of OpenEye products or
# SaaS offerings (each a "Customer").
# Customer is hereby permitted to use, copy, and modify the Sample Code,
# subject to these terms. OpenEye claims no rights to Customer's
# modifications. Modification of Sample Code is at Customer's sole and
# exclusive risk. Sample Code may require Customer to have a then
# current license or subscription to the applicable OpenEye offering.
# THE SAMPLE CODE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
# EXPRESS OR IMPLIED.  OPENEYE DISCLAIMS ALL WARRANTIES, INCLUDING, BUT
# NOT LIMITED TO, WARRANTIES OF MERCHANTABILITY, FITNESS FOR A
# PARTICULAR PURPOSE AND NONINFRINGEMENT. In no event shall OpenEye be
# liable for any damages or liability in connection with the Sample Code
# or its use.

import sys

from openeye import oechem
from openeye import oedocking


def main(argv):
    if len(argv) != 2:
        oechem.OEThrow.Usage("%s <receptor>" % argv[0])

    receptor = oechem.OEGraphMol()
    oedocking.OEReadReceptorFile(receptor, argv[1])

    # @ <SNIPPET-RECEPTOR-PROTEIN-CONSTRAINT-EDITING-1>
    for constraint in oedocking.OEReceptorGetProteinConstraints(receptor):
        print("Atom %i has a constraint" % constraint.GetAtom().GetIdx())
    # @ </SNIPPET-RECEPTOR-PROTEIN-CONSTRAINT-EDITING-1>

    # @ <SNIPPET-RECEPTOR-PROTEIN-CONSTRAINT-EDITING-2>
    for constraint in oedocking.OEReceptorGetProteinConstraints(receptor):
        print("Protein constraint on atom  %d" % constraint.GetAtom().GetIdx())
        print("  Type :  %s" % oedocking.OEProteinConstraintTypeGetName(constraint.GetType()))
        print("  Name :  %s" % constraint.GetName())
    # @ </SNIPPET-RECEPTOR-PROTEIN-CONSTRAINT-EDITING-2>

    for heavyAtom in receptor.GetAtoms(oechem.OENotAtom(oechem.OEIsHydrogen())):
        # @ <SNIPPET-RECEPTOR-PROTEIN-CONSTRAINT-EDITING-3>
        proteinConstraint = oedocking.OEProteinConstraint()
        proteinConstraint.SetAtom(heavyAtom)
        proteinConstraint.SetType(oedocking.OEProteinConstraintType_Contact)
        proteinConstraint.SetName("Example constraint")
        oedocking.OEReceptorSetProteinConstraint(receptor, proteinConstraint)
        # @ </SNIPPET-RECEPTOR-PROTEIN-CONSTRAINT-EDITING-3>
        break

    # @ <SNIPPET-RECEPTOR-PROTEIN-CONSTRAINT-EDITING-4>
    oedocking.OEReceptorClearProteinConstraints(receptor)
    # @ </SNIPPET-RECEPTOR-PROTEIN-CONSTRAINT-EDITING-4>


if __name__ == "__main__":
    sys.exit(main(sys.argv))
